GENERAL INFO

Title: 000227696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN4O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1215.88956738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0298 -0.5756 -0.0010 5.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4460 -119.9281 -101.9470 -0.5014 -0.0008 -0.0172

JOB |

Energies

Energy Value Units
SCF Done: -1215.88956861 Eh
Zero-point correction 0.192243 Eh
Thermal correction to Energy 0.205566 Eh
Thermal correction to Enthalpy 0.206511 Eh
Thermal correction to Gibbs Free Energy 0.150507 Eh
Sum of electronic and zero-point Energies -1215.697325 Eh
Sum of electronic and thermal Energies -1215.684002 Eh
Sum of electronic and thermal Enthalpies -1215.683058 Eh
Sum of electronic and thermal Free Energies -1215.739061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0280 0.5910 -0.0023 5.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5894 -119.9887 -101.9472 -0.4290 0.0048 0.0697

Report data Creative Commons License
This HTML file Creative Commons License